Solvent intervention in lactim/lactam tautomeric interconversion

A. Lledós; J. Bertrán

doi:10.1016/0166-1280(85)85095-8

Solvent intervention in lactim/lactam tautomeric interconversion

A. Lledós, J. Bertrán

Departament de Química

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Resum

The tautomeric interconversion 2-hydroxypyridine→2-pyridone in aqueous solution has been studied by means of ab initio calculation, using the STO-3G basis set. The intervention of one water molecule produces a dramatic reduction on the potential barrier. © 1985.

Idioma original	Anglès
Pàgines (de-a)	73-78
Revista	Journal of Molecular Structure: THEOCHEM
Volum	120
Número	C
DOIs	https://doi.org/10.1016/0166-1280(85)85095-8
Estat de la publicació	Publicada - 1 de gen. 1985

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10.1016/0166-1280(85)85095-8

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title = "Solvent intervention in lactim/lactam tautomeric interconversion",

abstract = "The tautomeric interconversion 2-hydroxypyridine→2-pyridone in aqueous solution has been studied by means of ab initio calculation, using the STO-3G basis set. The intervention of one water molecule produces a dramatic reduction on the potential barrier. {\textcopyright} 1985.",

author = "A. Lled{\'o}s and J. Bertr{\'a}n",

year = "1985",

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day = "1",

doi = "10.1016/0166-1280(85)85095-8",

language = "English",

volume = "120",

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TY - JOUR

T1 - Solvent intervention in lactim/lactam tautomeric interconversion

AU - Lledós, A.

AU - Bertrán, J.

PY - 1985/1/1

Y1 - 1985/1/1

N2 - The tautomeric interconversion 2-hydroxypyridine→2-pyridone in aqueous solution has been studied by means of ab initio calculation, using the STO-3G basis set. The intervention of one water molecule produces a dramatic reduction on the potential barrier. © 1985.

AB - The tautomeric interconversion 2-hydroxypyridine→2-pyridone in aqueous solution has been studied by means of ab initio calculation, using the STO-3G basis set. The intervention of one water molecule produces a dramatic reduction on the potential barrier. © 1985.

U2 - 10.1016/0166-1280(85)85095-8

DO - 10.1016/0166-1280(85)85095-8

M3 - Article

SN - 0166-1280

VL - 120

SP - 73

EP - 78

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - C

ER -

Solvent intervention in lactim/lactam tautomeric interconversion

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